2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one

C30H36N6O3 — CID 118352417

About 2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one

2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one (PubChem CID 118352417) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
• PubChem CID: 118352417
• Molecular Formula: C30H36N6O3
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.28
• IUPAC Name: 2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
• SMILES: Cc1cc(C(=O)N2CCC(N(C)CCO)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1N2C
• InChI: InChI=1S/C30H36N6O3/c1-20-17-21(29(38)36-13-11-22(12-14-36)33(2)15-16-37)9-10-24(20)32-28-18-26-27(19-31-28)35(4)30(39)23-7-5-6-8-25(23)34(26)3/h5-10,17-19,22,37H,11-16H2,1-4H3,(H,31,32)
• InChIKey: HNVXQUWJPNADDL-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 92.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?

The IUPAC name of 2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one (CID 118352417) is 2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?

The canonical SMILES for 2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one is Cc1cc(C(=O)N2CCC(N(C)CCO)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1N2C.

What is the InChIKey of 2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?

The InChIKey is HNVXQUWJPNADDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-20-17-21(29(38)36-13-11-22(12-14-36)33(2)15-16-37)9-10-24(20)32-28-18-26-27(19-31-28)35(4)30(39)23-7-5-6-8-25(23)34(26)3/h5-10,17-19,22,37H,11-16H2,1-4H3,(H,31,32).

What are the key properties of 2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?

2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one has a molecular weight of 528.66 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 118352417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).